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39 #ifndef EXPONENT_LIST_HEADER
40 #define EXPONENT_LIST_HEADER
int noOfSimplePrimitives
Definition: basisinfo.h:93
Definition of the main floating-point datatype used; the ergo_real type.
int noOfBasisFuncs
Definition: basisinfo.h:120
Definition: basisinfo.h:50
Definition: exponent_list.h:56
#define LOG_CAT_ERROR
Definition: output.h:47
ExponentList class for keeping track of a set of unique exponents in Gaussian functions,...
double ergo_real
Definition: realtype.h:69
Definition: basisinfo.h:112
int noOfExponents
Definition: exponent_list.h:58
ergo_real maxAbsCoeff
Definition: exponent_list.h:51
Treal template_blas_fabs(Treal x)
ergo_real exponent
Definition: exponent_list.h:50
int get_list_of_available_exponents(const BasisInfoStruct &basisInfo)
Definition: exponent_list.cc:43
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123
int simplePrimitiveIndex
Definition: basisinfo.h:94
Definition: basisinfo.h:85
Code for setting up basis functions starting from shells.
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
#define LOG_AREA_INTEGRALS
Definition: output.h:60
unique_exponent_struct list[MAX_NO_OF_UNIQUE_EXPONENTS]
Definition: exponent_list.h:59
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
const int MAX_NO_OF_UNIQUE_EXPONENTS
Definition: exponent_list.h:45
const ergo_real CONST_EXPONENT_DIFF_TOLERANCE
Definition: exponent_list.h:46
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
Definition: exponent_list.h:49
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
Functionality for writing output messages to a text file.